methyl 4-[[3-[[2-(6-methyl-3-pyridinyl)acetyl]amino]phenyl]methyl]piperazine-1-carboxylate

C21H26N4O3 — CID 160973082

IUPACmethyl 4-[[3-[[2-(6-methyl-3-pyridinyl)acetyl]amino]phenyl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2cccc(NC(=O)Cc3ccc(C)nc3)c2)CC1
InChIInChI=1S/C21H26N4O3/c1-16-6-7-17(14-22-16)13-20(26)23-19-5-3-4-18(12-19)15-24-8-10-25(11-9-24)21(27)28-2/h3-7,12,14H,8-11,13,15H2,1-2H3,(H,23,26)
InChIKeySYMZROSXBXZNBV-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.46
Rot. Bonds5

About methyl 4-[[3-[[2-(6-methyl-3-pyridinyl)acetyl]amino]phenyl]methyl]piperazine-1-carboxylate

methyl 4-[[3-[[2-(6-methyl-3-pyridinyl)acetyl]amino]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 160973082) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is methyl 4-[[3-[[2-(6-methyl-3-pyridinyl)acetyl]amino]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[3-[[2-(6-methyl-3-pyridinyl)acetyl]amino]phenyl]methyl]piperazine-1-carboxylate
PubChem CID160973082
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Namemethyl 4-[[3-[[2-(6-methyl-3-pyridinyl)acetyl]amino]phenyl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2cccc(NC(=O)Cc3ccc(C)nc3)c2)CC1
InChIInChI=1S/C21H26N4O3/c1-16-6-7-17(14-22-16)13-20(26)23-19-5-3-4-18(12-19)15-24-8-10-25(11-9-24)21(27)28-2/h3-7,12,14H,8-11,13,15H2,1-2H3,(H,23,26)
InChIKeySYMZROSXBXZNBV-UHFFFAOYSA-N
XLogP2.46
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[3-[[2-(6-methyl-3-pyridinyl)acetyl]amino]phenyl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

methyl 4-[[4-chloro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
CID 66546214
methyl 4-[[4-chloro-3-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate
CID 68764992
methyl 4-[(3-chlorophenyl)methyl]piperazine-1-carboxylate
CID 110399100
methyl (3R)-4-methyl-3-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
CID 91079252
methyl 4-[[4-fluoro-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
CID 11589447
2-(methylamino)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 43704904
tert-butyl 4-[[3-[(1S)-1-[(6-methyl-3-pyridinyl)carbamoylamino]ethyl]phenyl]methyl]piperazine-1-carboxylate
CID 68764838
1-[3-[(2-methoxy-4,5,7,8-tetrahydro-1,3,6-oxadiazocin-6-yl)methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 58964374
N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(4-sulfamoylphenyl)acetamide
CID 56545126
tert-butyl 4-[[3-[[formyl-[(6-methyl-3-pyridinyl)amino]amino]methyl]phenyl]methyl]piperazine-1-carboxylate
CID 24859081
N-(3,4-difluorophenyl)-2-(6-methyl-3-pyridinyl)acetamide
CID 71940458
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(3-ethylphenyl)acetamide
CID 8721089

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[[2-(6-methyl-3-pyridinyl)acetyl]amino]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[[3-[[2-(6-methyl-3-pyridinyl)acetyl]amino]phenyl]methyl]piperazine-1-carboxylate (CID 160973082) is methyl 4-[[3-[[2-(6-methyl-3-pyridinyl)acetyl]amino]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[[3-[[2-(6-methyl-3-pyridinyl)acetyl]amino]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[[3-[[2-(6-methyl-3-pyridinyl)acetyl]amino]phenyl]methyl]piperazine-1-carboxylate is COC(=O)N1CCN(Cc2cccc(NC(=O)Cc3ccc(C)nc3)c2)CC1.
What is the InChIKey of methyl 4-[[3-[[2-(6-methyl-3-pyridinyl)acetyl]amino]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is SYMZROSXBXZNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-16-6-7-17(14-22-16)13-20(26)23-19-5-3-4-18(12-19)15-24-8-10-25(11-9-24)21(27)28-2/h3-7,12,14H,8-11,13,15H2,1-2H3,(H,23,26).
What are the key properties of methyl 4-[[3-[[2-(6-methyl-3-pyridinyl)acetyl]amino]phenyl]methyl]piperazine-1-carboxylate?
methyl 4-[[3-[[2-(6-methyl-3-pyridinyl)acetyl]amino]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[[2-(6-methyl-3-pyridinyl)acetyl]amino]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 160973082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).